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BioLiP

PDB CCD ID: FH3
Number of entries in BioLiP: 1
Chemical formula: C18 H22 Cl N7 O
InChI: InChI=1S/C18H22ClN7O/c1-10-13(9-25(3)24-10)17-22-15-16(14(19)7-21-18(15)23-17)26-5-4-12(8-26)6-20-11(2)27/h7,9,12H,4-6,8H2,1-3H3,(H,20,27)(H,21,22,23)/t12-/m0/s1
InChIKey: KLKOJHYRAITDCX-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(c(C)n1)c2[nH]c3ncc(Cl)c(N4CC[C@@H](CNC(C)=O)C4)c3n2
OpenEye OEToolkits 1.9.2Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)N4CCC(C4)CNC(=O)C
OpenEye OEToolkits 1.9.2Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)N4CC[C@H](C4)CNC(=O)C
CACTVS 3.385Cn1cc(c(C)n1)c2[nH]c3ncc(Cl)c(N4CC[CH](CNC(C)=O)C4)c3n2
ACDLabs 12.01O=C(NCC4CCN(c1c2nc(nc2ncc1Cl)c3cn(nc3C)C)C4)C
Name:(S)-N-((1-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)pyrrolidin-3-yl)methyl)acetamide
ChEMBL: CHEMBL3087778
ZINC: ZINC000095921385
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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